Alfredo Pasquarello
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Chemistry
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Chemical Engineering
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Chemistry
Alfredo Pasquarello's Degrees
- PhD Materials Science and Engineering University of California, Berkeley
- Masters Chemical Engineering Stanford University
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(Suggest an Edit or Addition)Alfredo Pasquarello's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials (2009) (17921)
- Identification of Raman defect lines as signatures of ring structures in vitreous silica (1998) (336)
- sp(2)/sp(3) hybridization ratio in amorphous carbon from C 1s core-level shifts: X-ray photoelectron spectroscopy and first-principles calculation (2001) (300)
- First solvation shell of the Cu(II) aqua ion: evidence for fivefold coordination. (2001) (293)
- Finite-size supercell correction schemes for charged defect calculations (2012) (269)
- Organic Cathode for Aqueous Zn-Ion Batteries: Taming a Unique Phase Evolution toward Stable Electrochemical Cycling (2018) (257)
- Ab initio molecular dynamics in a finite homogeneous electric field. (2002) (229)
- Fully Unconstrained Approach to Noncollinear Magnetism: Application to Small Fe Clusters (1998) (213)
- Defect levels through hybrid density functionals: Insights and applications (2011) (210)
- Oxygen vacancy in monoclinic HfO2: A consistent interpretation of trap assisted conduction, direct electron injection, and optical absorption experiments (2006) (205)
- Defect energy levels in density functional calculations: alignment and band gap problem. (2008) (187)
- Interface structure between silicon and its oxide by first-principles molecular dynamics (1998) (187)
- Effect of metal elements in catalytic growth of carbon nanotubes. (2008) (181)
- Band offsets at semiconductor-oxide interfaces from hybrid density-functional calculations. (2008) (162)
- Structure and hyperfine parameters of E'(1) centers in a-quartz and in vitreous SiO2 (1997) (152)
- First-principles codes for computational crystallography in the Quantum-ESPRESSO package (2005) (150)
- Raman scattering intensities in α-quartz: A first-principles investigation (2001) (148)
- Oxide versus Nonoxide Cathode Materials for Aqueous Zn Batteries: An Insight into the Charge Storage Mechanism and Consequences Thereof. (2018) (134)
- Si-O-Si bond-angle distribution in vitreous silica from first-principles 29 Si NMR analysis (2000) (131)
- First-principles investigation of high-κ dielectrics: Comparison between the silicates and oxides of hafnium and zirconium (2004) (125)
- Migration of oxygen vacancy in HfO2 and across the HfO2∕SiO2 interface: A first-principles investigation (2007) (123)
- Defect levels of dangling bonds in silicon and germanium through hybrid functionals (2008) (120)
- First-principles study of dynamical and dielectric properties of tetragonal zirconia (2001) (114)
- Concentration of small ring structures in vitreous silica from a first-principles analysis of the Raman spectrum. (2003) (112)
- Origin of the High-Frequency Doublet in the Vibrational Spectrum of Vitreous SiO2 (1997) (108)
- Nitrogen incorporation at Si(001)-SiO2 interfaces: Relation between N 1s core-level shifts and microscopic structure (1997) (107)
- Theory of atomic-scale dielectric permittivity at insulator interfaces (2005) (105)
- Band-edge problem in the theoretical determination of defect energy levels: The O vacancy in ZnO as a benchmark case (2011) (103)
- DYNAMICAL CHARGE TENSORS AND INFRARED SPECTRUM OF AMORPHOUS SIO2 (1997) (103)
- Magnetoresistive junctions based on epitaxial graphene and hexagonal boron nitride (2009) (102)
- Band offsets at the Si/SiO2 interface from many-body perturbation theory. (2008) (102)
- Finite-size supercell correction for charged defects at surfaces and interfaces. (2013) (101)
- Ring Currents in Icosahedral C60 (1992) (93)
- Structurally relaxed models of the Si(001)-SiO2 interface (1996) (93)
- Alignment of defect levels and band edges through hybrid functionals: Effect of screening in the exchange term (2010) (91)
- A hybrid density functional study of lithium in ZnO: Stability, ionization levels, and diffusion (2009) (81)
- Oxygen diffusion through the disordered oxide network during silicon oxidation. (2002) (80)
- Structural and Electronic-Properties of Small Copper Clusters - a First Principles Study (1995) (79)
- Charge transition levels of carbon-, oxygen-, and hydrogen-related defects at the SiC/SiO 2 interface through hybrid functionals (2011) (79)
- Dynamic structure factor of vitreous silica from first principles: Comparison to neutron-inelastic-scattering experiments (1998) (79)
- First-principles study of structural, electronic, dynamical, and dielectric properties of zircon (2001) (78)
- Multiscale modeling of oxygen diffusion through the oxide during silicon oxidation (2004) (76)
- Predictive Determination of Band Gaps of Inorganic Halide Perovskites. (2017) (75)
- Origin of low electron–hole recombination rate in metal halide perovskites (2018) (74)
- Self-compensation due to point defects in Mg-doped GaN (2016) (74)
- Metal adatoms on graphene and hexagonal boron nitride: Towards rational design of self-assembly templates (2010) (74)
- Transition structure at the Si(100)-SiO2 interface. (2003) (73)
- Dielectric discontinuity at interfaces in the atomic-scale limit: permittivity of ultrathin oxide films on silicon. (2003) (73)
- Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels (2009) (72)
- Short- and intermediate-range structure of liquid GeSe2 (2001) (69)
- Structural and electronic properties of small Cun clusters using generalized-gradient approximations within density functional theory (1998) (67)
- Dielectric constants of Zr silicates: a first-principles study. (2002) (62)
- Assessing the accuracy of hybrid functionals in the determination of defect levels: Application to the As antisite in GaAs (2011) (60)
- Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions. (2015) (60)
- Microscopic structure of liquid GeSe2: The problem of concentration fluctuations over intermediate range distances (1998) (59)
- Band offsets at the Ge/GeO2 interface through hybrid density functionals (2009) (59)
- Density-functional perturbation theory for lattice dynamics with ultrasoft pseudopotentials (1997) (59)
- Alignment of Redox Levels at Semiconductor-Water Interfaces (2018) (58)
- Pressure-induced structural changes in liquid SiO2 from Ab initio simulations. (2002) (57)
- Medium-range structural properties of vitreous germania obtained through first-principles analysis of vibrational spectra. (2005) (56)
- Vibrational spectra of vitreous germania from first-principles (2006) (56)
- Advanced calculations for defects in materials : electronic structure methods (2011) (55)
- Nitrogen bonding configurations at nitrided Si(001) surfaces and Si(001)-SiO2 interfaces: A first-principles study of core-level shifts (2001) (55)
- Origin of the first sharp diffraction peak in the structure factor of disordered network-forming systems: Layers or voids? (2001) (54)
- Proton diffusion mechanism in amorphous SiO2. (2006) (54)
- Role of Polarons in Water Splitting: The Case of BiVO4 (2018) (54)
- Short and intermediate range order in amorphous GeSe2 (2008) (53)
- Reaction of the oxygen molecule at the Si(100)-SiO2 interface during silicon oxidation. (2004) (53)
- Band alignments and defect levels in Si–HfO2 gate stacks: Oxygen vacancy and Fermi-level pinning (2008) (52)
- Atomistic structure of the Si(100)–SiO2 interface: A synthesis of experimental data (2003) (52)
- Fraction of boroxol rings in vitreous boron oxide from a first-principles analysis of Raman and NMR spectra. (2005) (52)
- Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators (2018) (51)
- Nonempirical hybrid functionals for band gaps and polaronic distortions in solids (2018) (51)
- Atomic-Scale Simulation of Electrochemical Processes at Electrode/Water Interfaces under Referenced Bias Potential. (2018) (50)
- Medium-range structure of vitreous SiO2 obtained through first-principles investigation of vibrational spectra (2009) (50)
- First-principles Molecular Dynamics (1993) (50)
- Atomic structure of the two intermediate phase glasses SiSe4 and GeSe4 (2009) (50)
- Band-edge positions in G W : Effects of starting point and self-consistency (2014) (49)
- Intermediate range order and bonding character in disordered network-forming systems (1999) (49)
- Validity of the bond-energy picture for the energetics at Si − SiO 2 interfaces (2000) (49)
- Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals. (2015) (49)
- Origin of fine structure in si photoelectron spectra at silicon surfaces and interfaces. (2006) (49)
- Electronic Levels of Excess Electrons in Liquid Water. (2017) (48)
- Atomistic models of the Si(100)–SiO2 interface: structural, electronic and dielectric properties (2005) (48)
- Accurate band gaps of extended systems via efficient vertex corrections in G W (2015) (48)
- Ab initio Electronic Structure of Liquid Water. (2016) (47)
- Comparison of vacancy and antisite defects in GaAs and InGaAs through hybrid functionals (2012) (47)
- Band-edge levels in semiconductors and insulators: Hybrid density functional theory versus many-body perturbation theory (2012) (47)
- Infrared spectra at surfaces and interfaces from first principles: evolution of the spectra across the Si(100)-SiO2 interface. (2005) (46)
- Structural and electronic properties of an abrupt 4H-SiC(0001)/SiO2 interface model: Classical molecular dynamics simulations and density functional calculations (2007) (46)
- Structural, Dynamical, and Electronic Properties of Liquid Water: A Hybrid Functional Study. (2016) (46)
- Correspondence of defect energy levels in hybrid density functional theory and many-body perturbation theory (2013) (45)
- First-principles determination of defect energy levels through hybrid density functionals and GW (2015) (44)
- Infrared spectra of jennite and tobermorite from first-principles (2014) (44)
- First principles investigation of defects at interfaces between silicon and amorphous high-κ oxides (2007) (41)
- Band gaps and dielectric constants of amorphous hafnium silicates: A first-principles investigation (2007) (41)
- pH-Dependent Surface Chemistry from First Principles: Application to the BiVO4(010)-Water Interface. (2018) (39)
- Effect of Subband Coupling on Exciton Binding Energies and Oscillator Strengths in GaAs-Ga1-xAlxAs Quantum Wells (1988) (39)
- Absolute Energy Levels of Liquid Water. (2018) (39)
- Electronic and dielectric properties of a suboxide interlayer at the silicon–oxide interface in MOS devices (2005) (39)
- First-principles modeling of paramagnetic Si dangling-bond defects in amorphous SiO2 (2002) (38)
- Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water (2019) (38)
- Supported fe nanoclusters: evolution of magnetic properties with cluster size. (2003) (38)
- Diffusion mechanism of Cu adatoms on a Cu(001) surface (1994) (38)
- Infrared and Raman spectra of disordered materials from first principles (2005) (37)
- Structural Composition of First-Neighbor Shells in GeSe2 and GeSe4 Glasses from a First-Principles Analysis of NMR Chemical Shifts (2011) (36)
- Intrinsic defects in GaAs and InGaAs through hybrid functional calculations (2012) (35)
- Energetics of native point defects in GaN (2015) (35)
- Oxygen defects in amorphous Al2O3: A hybrid functional study (2016) (35)
- pH-Dependent Catalytic Reaction Pathway for Water Splitting at the BiVO4–Water Interface from the Band Alignment (2018) (35)
- Comparison of structurally relaxed models of the Si(001)-SiO2 interface based on different crystalline oxide forms (1996) (35)
- First principles investigation of defect energy levels at semiconductor-oxide interfaces: Oxygen vacancies and hydrogen interstitials in the Si–SiO2–HfO2 stack (2009) (35)
- Band offsets of lattice-matched semiconductor heterojunctions through hybrid functionals and G 0 W 0 (2014) (35)
- Defect levels of carbon-related defects at the SiC/SiO 2 interface from hybrid functionals (2011) (34)
- Structural assignments of NMR chemical shifts in GexSe1-x glasses via first-principles calculations for GeSe2, Ge4Se9, and GeSe crystals (2010) (34)
- Electron trapping in substoichiometric germanium oxide (2010) (33)
- First principles molecular dynamics calculation of the structure and acidity of a bulk zeolite (1994) (33)
- First-principles investigation of the structural and vibrational properties of vitreous GeSe2 (2007) (33)
- Surface Polarons Reducing Overpotentials in the Oxygen Evolution Reaction (2018) (33)
- Charge fluctuations and concentration fluctuations at intermediate-range distances in the disordered network-forming materials SiO2, SiSe2, and GeSe2 (2004) (32)
- Absolute deformation potentials of two-dimensional materials (2016) (30)
- LETTER TO THE EDITOR: Breakdown of intermediate-range order in liquid GeSe2 at high temperatures (2000) (30)
- Carbon rehybridization at the graphene/SiC(0001) interface: Effect on stability and atomic-scale corrugation (2012) (29)
- On the Electronic and Optical Properties of Metal–Organic Frameworks: Case Study of MIL-125 and MIL-125-NH2 (2020) (29)
- Modeling of the Raman spectrum of vitreous silica: concentration of small ring structures (2002) (29)
- First-principles study of NH3 exposed Si(001)2x1: Relation between N 1s core-level shifts and atomic structure (2000) (29)
- Identification of defect levels at InxGa1-xAs/oxide interfaces through hybrid functionals (2011) (29)
- Fermi-level pinning through defects at GaAs/oxide interfaces: A density functional study (2015) (28)
- Dangling bond charge transition levels in AlAs, GaAs, and InAs (2010) (28)
- Dynamics of structural relaxation upon Rydberg excitation of an impurity in an Ar crystal (1998) (28)
- Dielectric effect of a thin SiO 2 interlayer at the interface between Silicon and high- k Oxides (2004) (28)
- Dynamical monopoles and dipoles in a condensed molecular system: The case of liquid water (2003) (28)
- Polarizability and dielectric constant in density-functional supercell calculations with discrete k-point samplings (2003) (26)
- Comprehensive modeling of the band gap and absorption spectrum of BiVO4 (2017) (25)
- Noncollinear magnetism in liquid oxygen: A first-principles molecular dynamics study (2004) (25)
- Sizable Excitonic Effects Undermining the Photocatalytic Efficiency of β-Cu2V2O7. (2018) (24)
- Vibrational spectra of vitreous SiO2 and vitreous GeO2 from first principles (2007) (23)
- Proton-induced fixed positive charge at the Si(100)-SiO2 interface. (2007) (23)
- Microscopic origin of concentration fluctuations over intermediate range distances in network-forming disordered systems (2007) (23)
- Note: Assessment of the SCAN+rVV10 functional for the structure of liquid water. (2017) (23)
- Electronic and structural characterization of barrier-type amorphous aluminium oxide (2017) (22)
- Absence of charge-charge correlations at intermediate-range distances in disordered network-forming materials (2003) (22)
- Effect of improved band-gap description in density functional theory on defect energy levels in α-quartz (2007) (22)
- Equivalent oxide thickness of a thin oxide interlayer in gate insulator stacks on silicon (2005) (22)
- First-principles electronic structure study of Ti-PTCDA contacts (2002) (21)
- Band alignment and chemical bonding at the GaAs/Al2O3 interface: A hybrid functional study (2015) (21)
- Alignment of hydrogen-related defect levels at the Si-SiO2 interface (2007) (21)
- Modeling phase separation in nonstoichiometric silica. (2004) (20)
- Number of independent partial structure factors for a disordered n-component system (1999) (20)
- Electron and Hole Polarons at the BiVO4-Water Interface. (2019) (20)
- Density-functional perturbational theory for dielectric tensors in the ultrasoft pseudopotential scheme (2004) (20)
- Abrupt model interface for the 4H(1000)SiC-SiO2 interface (2005) (20)
- Carbon diffusion in CVD growth of carbon nanotubes on metal nanoparticles (2008) (19)
- Origin of Fermi-level pinning at GaAs surfaces and interfaces (2014) (19)
- First-principles analysis of the Raman spectrum of vitreous silica: comparison with the vibrational density of states (2003) (19)
- Comparison between various finite-size supercell correction schemes for charged defect calculations (2012) (19)
- Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets. (2016) (19)
- Ab initio study of charged states of H in amorphous SiO2 (2005) (18)
- Charge transition levels of nitrogen dangling bonds at Si/SiO2 interfaces: A first-principles study (2010) (18)
- Mechanism suppressing charge recombination at iodine defects in CH3NH3PbI3 by polaron formation (2018) (18)
- Modeling of Si 2p core-level shifts at Si-(ZrO2)(x)(SiO2)(1-x) interfaces (2002) (18)
- Dielectric susceptibility of dipolar molecular liquids by ab initio molecular dynamics: application to liquid HCl (2004) (18)
- Effect of the Solvent on the Oxygen Evolution Reaction at the TiO2–Water Interface (2019) (17)
- Titanium oxides and silicates as high-kappa dielectrics: A first-principles investigation (2005) (17)
- Semiconductor defects at the 4H-SiC(0001)/SiO2 interface (2007) (16)
- Formation of substoichiometric GeOx at the Ge-HfO2 interface (2010) (16)
- Atomically controlled interfaces for future nanoelectronics (2005) (16)
- Accuracy of G W for calculating defect energy levels in solids (2017) (16)
- First-principle study of C 1s core-level shifts in amorphous carbon (2001) (15)
- Atomic-scale modelling of kinetic processes occurring during silicon oxidation (2005) (15)
- Vibrational properties of vitreous GeSe2 with the Becke–Lee–Yang–Parr density functional (2011) (15)
- A hybrid functional scheme for defect levels and band alignments at semiconductor–oxide interfaces (2010) (15)
- Hydrogen in Si(100)–SiO2–HfO2 gate stacks: Relevant charge states and their location (2007) (15)
- Energy levels of candidate defects at SiC/SiO$_2$ interfaces (2010) (15)
- Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals (2019) (15)
- Atomistic model structure of the Ge(100)-GeO2 interface (2009) (15)
- Picture of the wet electron: a localized transient state in liquid water† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c8sc05101a (2019) (14)
- First‐principles study of Si 2p core‐level shifts at water and hydrogen covered Si(001)2×1 surfaces (1996) (14)
- Amorphous hafnium silicates: structural, electronic and dielectric properties (2007) (14)
- First-principles investigation of the relation between structural and NMR parameters in vitreous GeO2 (2010) (14)
- Evaluation of Photocatalysts for Water Splitting through Combined Analysis of Surface Coverage and Energy-Level Alignment (2020) (14)
- Ab initio molecular dynamics investigation of the structure and the noncollinear magnetism in liquid oxygen: occurrence of O4 molecular units. (2002) (14)
- Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites (2019) (14)
- Redox Levels through Constant Fermi-Level ab Initio Molecular Dynamics. (2017) (14)
- Germanium core-level shifts at Ge/GeO2 interfaces through hybrid functionals (2012) (14)
- Electronic properties of an epitaxial silicon oxynitride layer on a 6H-SiC(0001) surface: A first-principles investigation (2007) (14)
- Mixed Wannier-Bloch functions for electrons and phonons in periodic systems. (2006) (13)
- Reaction pathway of oxygen evolution on Pt(1 1 1) revealed through constant Fermi level molecular dynamics (2019) (13)
- Amphoteric defects in GaAs leading to Fermi-level pinning (2013) (13)
- First principles study of As 2p core-level shifts at GaAs/Al2O3 interfaces (2013) (13)
- Nitrogen 1s core-level shifts at the NH3 saturated Si(100)-2 x 1 surface: a first-principles study (2001) (13)
- Band offsets at Ge/GeO2 interfaces: Effect of different interfacial bonding patterns (2011) (13)
- Vibrational amplitudes in vitreous silica (2000) (13)
- First-principles simulation of vitreous systems (2001) (13)
- Substituted tetraazaacenaphthylenes as potent CRF1 receptor antagonists for the treatment of depression and anxiety. (2005) (12)
- Hole diffusion across leaky amorphous TiO2 coating layers for catalytic water splitting at photoanodes (2018) (12)
- Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals (2020) (12)
- Finite-size corrections of defect energy levels involving ionic polarization (2020) (12)
- Arsenic related defect states resonant with the semiconductor conduction band at the In0.53Ga0.47As/oxide interface (2015) (12)
- Giant apparent lattice distortions in STM images of corrugated sp2-hybridised monolayers (2016) (12)
- Concentration fluctuations on intermediate range distances in liquid GeSe2: The critical role of ionicity (2000) (12)
- Oxygen evolution reaction: Bifunctional mechanism breaking the linear scaling relationship. (2020) (11)
- Small Electron Polarons in CsPbBr3: Competition between Electron Localization and Delocalization (2020) (11)
- Charge trapping in substoichiometric germanium oxide (2011) (11)
- Cu++ and Li+ interaction with polyethylene oxide by ab initio molecular dynamics (1998) (11)
- Atomistic model structure of the Si(1 0 0)–SiO2 interface from a synthesis of experimental data (2004) (11)
- Electron density of states at Ge/oxide interfaces due to GeOx formation (2011) (11)
- Band alignment at β-Ga2O3/III-N (III = Al, Ga) interfaces through hybrid functional calculations (2020) (11)
- Accurate determination of charge transition levels of the As-As dimer defect at GaAs/oxide interfaces through hybrid functionals (2013) (11)
- First principles study of substoichiometric germanium oxides (2009) (11)
- Density functional theory with finite electric field (2005) (11)
- Low-strain interface models for epitaxial graphene on SiC(0001) ☆ (2012) (10)
- Migration of Mg and other interstitial metal dopants in GaN (2017) (10)
- Theory of excitons in GaAsGa1−xAlxAs quantum wells including valence band mixing (1989) (10)
- Structural properties of amorphous GeSe2 (2007) (10)
- Defect energy levels of the As-As dimer at InGaAs/oxide interfaces (2013) (10)
- Structure of liquid GexSe1-x at the stiffness threshold composition (1998) (9)
- Atomic structure at the Si(001)–SiO2 interface: from the interpretation of Si 2p core-level shifts to a model structure (2002) (9)
- Modelling of paramagnetic trivalent silicon defect centres in amorphous silica and at Si–SiO2 interfaces (2005) (9)
- Stability and charge transfer at the interface between SiC(0001) and epitaxial graphene (2011) (9)
- Li-related defects in ZnO: Hybrid functional calculations (2009) (9)
- Interfacial Ga-As suboxide: Structural and electronic properties (2015) (9)
- Minimum energy path and atomistic mechanism of the elementary step in oxygen diffusion in silicon: A density-functional study (2014) (9)
- Umari and Pasquarello Reply (2006) (9)
- Defect Formation Energies of Interstitial C, Si, and Ge Impurities in β‐Ga2O3 (2019) (8)
- SI 2P CORE-LEVEL SHIFTS IN SMALL MOLECULES: A FIRST PRINCIPLES STUDY (1996) (8)
- O2 oxidation reaction at the Si(100)-SiO2 interface: A first-principles investigation (2005) (8)
- Partial Molar Volumes of Aqua Ions from First Principles. (2017) (8)
- The OAs defect in GaAs: A hybrid density functional study (2014) (8)
- Infrared properties of ultrathin oxides on Si(100) (2005) (8)
- Oxygen defects in GaAs: A hybrid functional study (2016) (8)
- Evidence of concentration fluctuations in disordered network-forming systems: the case of GeSe4 and SiSe2 (2003) (8)
- First principles study of electronic and structural properties of the Ge/GeO2 interface (2012) (7)
- Formation energy of threefold coordinated oxygen in SiO2 systems (2000) (7)
- Intercalation of H at the graphene/SiC(0001) interface: Structure and stability from first principles (2014) (7)
- Chemisorption pathways and Si 2p core-level shifts for the interaction of spherosiloxane clusters with Si(100): Implications for photoemission in Si/SiO2 systems (2000) (7)
- Excitonic effects on the two-photon transition rate in quantum wells (1991) (7)
- Oxygen species in SiO2: a first-principles investigation (2001) (7)
- Assignment of Fermi-level pinning and optical transitions to the (AsGa)2-OAs center in oxygen-doped GaAs (2013) (7)
- Vertex function compliant with the Ward identity for quasiparticle self-consistent calculations beyond GW (2021) (7)
- Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina (2019) (7)
- Charge state of the O 2 molecule during silicon oxidation through hybrid functional calculations (2008) (7)
- Electronic Structure at Realistic Si(100)-SiO2 Interfaces (2004) (6)
- Dependence of the O2 diffusion rate on oxide thickness during silicon oxidation (2003) (6)
- One-Shot Approach for Enforcing Piecewise Linearity on Hybrid Functionals: Application to Band Gap Predictions. (2022) (6)
- Protons at the Si-SiO2 interface: a first principle investigation (2007) (6)
- Erratum: “Band offsets at the Ge/GeO2 interface through hybrid density functionals” [Appl. Phys. Lett. 94, 141911 (2009)] (2011) (6)
- Erratum: Band-edge levels in semiconductors and insulators: Hybrid density functional theory versus many-body perturbation theory [Phys. Rev. B 86, 035134 (2012)] (2013) (6)
- Core-level shifts in Si(001)-SiO2 systems: The value of first-principle investigations (1998) (6)
- (Invited) Electronic and Structural Properties at Ge/GeO2 Interfaces: A Density-Functional Investigation (2010) (6)
- Comment on "Fundamental Resolution of Difficulties in the Theory of Charged Point Defects in Semiconductors". (2018) (6)
- Ab initio molecular dynamics of liquid hydrogen chloride. (2005) (6)
- A first principles study of small Cun clusters based on local-density and generalized-gradient approximations to density functional theory (1998) (6)
- Defect levels at GaAs/Al2O3 interfaces: As–As dimer vs. Ga dangling bond (2014) (6)
- Core-level shifts in Si(001)-SiO2 systems: The value of first-principle investigations (1998) (6)
- Atomic Dynamics During Silicon Oxidation (2001) (5)
- Atomic-Level Description of Thermal Fluctuations in Inorganic Lead Halide Perovskites (2021) (5)
- Band gap opening at the 6H-SiC(0001) surface passivated by an epitaxial silicon oxynitride layer: A first-principles investigation (2008) (5)
- Proton Diffusion in Amorphous SiO2 and Hafnium Silicate by Ab Initio Molecular Dynamics (2007) (5)
- COMMENT: One-dimensional random potentials allowing for extended states (1989) (5)
- First-principles theory of infrared absorption spectra at surfaces and interfaces: Application to the Si(100): H2O surface (2008) (5)
- Supported nanoclusters: Preadsorbates tuning catalytic activity (2005) (5)
- Energetics of oxygen species in crystalline and amorphous SiO2: a first-principles investigation (2002) (5)
- An electronegativity-induced spin repulsion effect. (2005) (5)
- Hyper-Raman Spectrum of Vitreous Silica from First Principles (2007) (5)
- Temperature Dependent Properties of the Aqueous Electron (2022) (4)
- Diffusion of interstitial oxygen in silicon and germanium: a hybrid functional study (2016) (4)
- Comment on "Structural analysis of the SiO2/Si(100) interface by means of photoelectron diffraction". (2005) (4)
- Car-Parrinello molecular dynamics in a finite homogeneous electric field (2003) (4)
- Alignment of defect energy levels at the Si-SIO2 interface from hybrid density functional calculations (2010) (4)
- First‐principles study of H adsorption on graphene/SiC(0001) (2013) (4)
- Band gaps of liquid water and hexagonal ice through advanced electronic-structure calculations (2021) (4)
- Erratum: First-principles investigation of high-κ dielectrics: Comparison between the silicates and oxides of hafnium and zirconium (Physical Review B (2004) 69 (184301)) (2004) (4)
- Silicon crystal distortions at the Si(100)-SiO 2 interface from analysis of ion-scattering (2004) (4)
- Reactivity and energy level of a localized hole in liquid water. (2018) (4)
- Electron trap states at InGaAs/oxide interfaces under inversion through constant Fermi-level ab initio molecular dynamics (2017) (4)
- Oxygen DX center in In0.17Al0.83N: Nonradiative recombination and persistent photoconductivity (2017) (4)
- High-performance NiOOH/FeOOH electrode for OER catalysis. (2021) (4)
- Erratum: Titanium oxides and silicates as high‐κ dielectrics: A first‐principles investigation by G.‐M. Rignanese, X. Rocquefelte, X. Gonze, Alfredo Pasquarello (2005) (3)
- Identification of Semiconductor Defects through Constant-Fermi-Level Ab Initio Molecular Dynamics: Application to GaAs (2017) (3)
- High exciton binding energies in GaAs/GaAlAs quantum wells (1991) (3)
- Partial vibrational density of states for amorphous solids from inelastic neutron scattering (2018) (3)
- Network transformation processes during oxidation of silicon (1999) (3)
- Electronic Structure of Water from Koopmans-Compliant Functionals. (2021) (3)
- Glycine antagonists for the treatment of stroke: a literature survey (1997-1999). (2000) (3)
- Low-Frequency Dielectric Response of the Tetragonal Perovskite CH3NH3PbI3. (2020) (3)
- Erratum: Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels [Phys. Rev. B80, 085114 (2009)] (2010) (3)
- Nitrogen fixation at passivated Fe nanoclusters supported by an oxide surface: Identification of viable reaction routes using density functional calculations (2009) (3)
- Nature of electron trap states under inversion at In0.53Ga0.47As/Al2O3 interfaces (2017) (3)
- Stability of valence alternation pairs across the substoichiometric region at Ge/GeO2 interfaces (2012) (2)
- Effective-State Approach to Second-Order Perturbation Theory (1992) (2)
- Structural and magnetic correlations in liquid oxygen: an ab initio molecular dynamics study (2003) (2)
- On the Electronic and Optical Properties of Metal-Organic Frameworks: Case Study of MIL-125 and MIL-125-NH 2 (2020) (2)
- Infrared absorption frequencies and oscillator strengths of acceptors confined in GaAs/AlGaAs quantum wells (1994) (2)
- Publisher's Note: “First principles investigation of defect energy levels at semiconductor-oxide interfaces: Oxygen vacancies and hydrogen interstitials in the Si–SiO2–HfO2 stack” [J. Appl. Phys. 105, 061603 (2009)] (2009) (2)
- Charge transition levels of the Ge dangling bond defect at Ge/insulator interfaces (2008) (2)
- Interpretation of the vibrational spectra of vitreous silica (1998) (2)
- Many-Body Self-Interaction and Polarons. (2022) (2)
- Core‐Level Photoelectron Spectroscopy Probing Local Strain at Silicon Surfaces and Interfaces (2007) (2)
- Unraveling the synergy between metal–organic frameworks and co-catalysts in photocatalytic water splitting (2020) (2)
- Nitrogen adsorption on a supported iron nanocluster (2004) (2)
- Ion scattering simulations of the Si(100)-SiO2 interface (2006) (2)
- Modelling of dielectric constants of amorphous Zr silicates (2005) (2)
- Atomic-scale modelling of the Si(100)-SiO2 interface (2005) (2)
- Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature (2022) (2)
- Sizable excitonic effects undermining the photocatalytic efficiency of β-Cu 2 V 2 O 7 (2019) (2)
- Advanced Calculations for Defects in Solids – Electronic Structure Methods (2011) (1)
- Hydrogen Bonding of Ammonia with (H,OH)-Si(001) Revealed by Experimental and ab initio Photoelectron Spectroscopy. (2020) (1)
- Binding energies of p-type acceptor states in GaAs-Ga1-xAlxAs quantum wells (1989) (1)
- Defect levels of the Ge dangling bond defect (2010) (1)
- Substituted tetraazaacenaphthylenes as potent CRF 1 receptor antagonists for the treatment of depression and anxiety (2006) (1)
- Atomic-scale investigation of the dielectric screening at the interface between silicon and its oxide (2003) (1)
- DIELECTRIC AND INFRARED PROPERTIES OF ULTRATHIN SiO2 LAYERS ON Si(100) (2006) (1)
- Polarons free from many-body self-interaction in density functional theory (2022) (1)
- Oxygen defects in amorphous Al2O3 (2019) (1)
- Finite electric field in density functional calculations with periodic boundary conditions (2004) (1)
- First-principles studies of Cu clusters (1996) (1)
- Shallow Impurities in Gaas-Ga1-Xalxas Quantum-Wells (1991) (1)
- Atomic‐Scale Modelling of Electrochemical Interfaces through Constant Fermi Level Molecular Dynamics (2021) (1)
- Ab-initio calculations of the structural, electronic and dynamical properties of high-k dielectrics (2004) (1)
- Polarization dependence of two-photon transitions in quantum wells (1991) (1)
- Vibrational properties of vitreous GeSe 2 with the Becke-Lee-Yang-Parr density (2011) (1)
- Structural and electronic properties of oxygen vacancies in monoclinic HfO2 (2007) (1)
- Medium-range structure of vitreous SiO2 (2019) (1)
- Title Ab initio molecular dynamics investigation of the structure and the noncollinear magnetism in liquid oxygen : Occurrence of O 4 molecular units (2017) (1)
- Band alignment at the CaF2/Si(111) interface through advanced electronic structure calculations (2020) (1)
- Model interface between silicon and disordered SiO2 (2000) (1)
- PHonon User ’ s Guide (0)
- Magnetooptical Studies of Acceptors Confined in Gaas/Algaas Quantum-Wells (1993) (0)
- First-principles study of microscopic models of the Si(001)-SiO2 interface. (1995) (0)
- Erratum: First-principles study of structural, electronic, dynamical, and dielectric properties of zircon[ Phys. Rev. B 63, 104305 (2001)] (2004) (0)
- Atomic processes during silicon oxidation: Oxygen diffusion through the oxide layer (2003) (0)
- Atomic Scale Processes During Oxidation at Si(001)-SiO 2 Interfaces (1998) (0)
- Decoupled Structural Responses upon Light and Thermal Functional Activation in CsPbBr3 Perovskites (2022) (0)
- Intrinsic defects in amorphous TiO2 (2019) (0)
- Complex Pattern of Impurity States in Shallow Semiconductor Quantum-Wells (1991) (0)
- QE: Quantum opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization (2018) (0)
- MD trajectories of bulk water and of the water-vacuum interface (2019) (0)
- Infrared absorption spectra at interfaces from first principles: Origin of LO and TO red shifts in ultrathin oxide films on silicon (2005) (0)
- Enhanced permittivity of the interfacial oxide in gate insulator stacks on silicon (2005) (0)
- Two-Photon Transitions with Time-Delayed Radiation Pulses (1990) (0)
- Metal catalyst in CVD growth of carbon nanotubes: role of chemical composition (2010) (0)
- Oxygen Evolution at the BiVO4–Water Interface: Mechanism of the Water Dehydrogenation Reaction (2022) (0)
- Hubbard U through polaronic defect states (2022) (0)
- Resonance width of the light-hole exciton in GaAs-Ga$_{1-x}$Al$_x$As quantum wells (1992) (0)
- Ab initio electronic structure of liquid water: Molecular dynamics snapshots (2018) (0)
- Manuscripts in press, submitted, and preprints (2008) (0)
- First-principles study of ammonia synthesis on a supported iron nanocluster (2005) (0)
- Migration of Mg and other interstitial metal dopants in GaN (Phys. Status Solidi RRL 7/2017) (2017) (0)
- Magnetic field perturbation of a shallow acceptor and its bound exciton confined in GaAs/AlGaAs quantum wells. (1995) (0)
- Infrared spectra in amorphous alumina: A combined ab initio and experimental study (2023) (0)
- Multiphoton transitions in solids (1991) (0)
- Oxygen species in amorphous SiO2: Relative energetics and concentration of equilibrium sites (2001) (0)
- Transition metal oxides and silicates as high-κ dielectrics: a first-principles investigation (2003) (0)
- Defects levels and band alignments at semiconductor-oxide interfaces through the use of hybrid functionals (2010) (0)
- MD trajectories of semiconductor-water interfaces and relaxed atomic structures of semiconductor surfaces (2019) (0)
- A Generalization of the Effective‐Charge Concept: Dynamical Multipoles in Molecular Solids and Liquids (2002) (0)
- Exploring Defects in Semiconductor Materials Through Constant Fermi Level Ab-Initio Molecular Dynamics (2020) (0)
- The electronic structure of the acceptor and its bound exciton in a GaAs/AlGaAs QW (1995) (0)
- Ab initio molecular dynamics: application to liquid copper (1993) (0)
- New evidence for reconstruction at the Si(100)-SiO2 interface from analysis of ion scattering (2003) (0)
- Symmetry properties and selection rules of excitons in quantum wells (1989) (0)
- Evidence for reconstruction at the Si(100)-SiO2 interface from the analysis of ion scattering experiments (2003) (0)
- Nature of electron trap states under inversion at In 0 . 53 Ga 0 . 47 As / Al 2 O 3 interfaces (2017) (0)
- FIRST-PRINCIPLES STUDIES OF CuCLUSTERS (1996) (0)
- ELEVENTH INTERNATIONAL CONFERENCE ON INTERGRANULAR AND INTERPHASE BOUNDARIES 2004 (2005) (0)
- Investigation of the Structural and Acidic Properties of Bulk Offretite Using First Principles Molecular Dynamics (1998) (0)
- Acceptor energy levels in GaAs/AlGaAs quantum wells in the presence of an external magnetic field. (1995) (0)
- Dielectric susceptibilities of dipolar liquids by ab initio molecular dynamics: application to liquid HCl (2004) (0)
- Interpretation of N 1s core-level shifts at nitrided Si(001)-SiO2 interfaces: A first-principles study (2001) (0)
- Disordered SiO2 systems : a first-principles investigation (1998) (0)
- Medium range structure of tetrahedrally-bonded glasses through the first principles investigation of Raman spectra. (2009) (0)
- First-principles study of structural, electronic, dynamical, and dielectric properties of zirconium silicates (2001) (0)
- On the Electronic and Optical Properties of Metal–Organic Frameworks: Case Study of MIL-125 and MIL-125-NH₂ (2020) (0)
- {\it Ab initio} molecular dynamics of a proton in amorphous SiO$_2$ illustrating the hopping mechanism (2006) (0)
- Erratum: Vertex function compliant with the Ward identity for quasiparticle self-consistent calculations beyond GW [Phys. Rev. B 103 , L161104 (2021)] (2021) (0)
- Atomistic model of the 4H(0001)SiC‐SiO2 interface: structural and electronic properties (2007) (0)
- Atomic structure and hyperfine spectrum of Pb-type defects at Si-Sio(2) interfaces: An ab-initio investigation (2000) (0)
- 6 Atomic Dynamics During Silicon Oxidation (0)
- Modeling of atomic-scale processes during silicon oxidation: charge state of the O2 molecule (2007) (0)
- Magnetoresistive junctions based on epitaxial graphene and h-BN (2009) (0)
- First principles investigation of defect energy levels at semiconductor-oxide interfaces : Oxygen vacancies and hydrogen interstitials in the Si – SiO 2 – HfO 2 stack (2009) (0)
- Mixed Wannier-Bloch functions for electrons and phonons in extended disordered systems (2006) (0)
- Atomically controlled interfaces for future nanoelectronics : Semiconductor-oxide interfaces in microelectronic devices (2005) (0)
- Atomic structures of semiconductor surfaces (2018) (0)
- Electronic structure and optical properties of superlattices (1989) (0)
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What Schools Are Affiliated With Alfredo Pasquarello?
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